Gavini, Vikram

1. Exact exchange-correlation potentials and energies for learning density functionals
   2024/09/10 by Bikash Kanungo, Jeffrey Hatch, Kanungo, Bikash +5 · 4 citations
   Materials Science · Physics and Astronomy · #Machine Learning in Materials Science #Spectroscopy and Quantum Chemical Studies
2. Quasicrystal bulk and surface energies from density functional theory
   2024/04/08 by Woohyeon Baek, Baek, Woohyeon, Sambit Das +7 · 1 voice · 2 citations
   Earth and Planetary Sciences · Materials Science · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Soft Condensed Matter (cond-mat.soft)
3. Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights
   2023/03/09 by Bikash Kanungo, Kanungo, Bikash, Aaron D. Kaplan +7 · 2 citations
   Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Free Radicals and Antioxidants #Other Condensed Matter (cond-mat.other) #Spectroscopy and Quantum Chemical Studies
4. Efficient all-electron time-dependent density functional theory calculations using an enriched finite element basis
   2022/10/26 by Bikash Kanungo, Nelson D. Rufus, Kanungo, Bikash +3 · 1 citation
   Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular spectroscopy and chirality #Spectroscopy and Quantum Chemical Studies
5. Tensor-structured algorithm for reduced-order scaling large-scale Kohn-Sham density functional theory calculations
   2020/11/24 by Lin, Chih-Chuen, Motamarri, Phani, Gavini, Vikram · 1 citation
   #Computational Physics (physics.comp-ph) #FOS: Physical sciences
6. Accelerating inverse Kohn-Sham calculations using reduced density matrices
   2024/08/05 by Bikash Kanungo, Soumi Tribedi, Kanungo, Bikash +5 · 2 citations
   Chemistry · Physics and Astronomy · #Advanced Condensed Matter Physics #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular spectroscopy and chirality
7. A comparison of exact and model exchange-correlation potentials for molecules
   2021/06/23 by Kanungo, Bikash, Zimmerman, Paul M., Gavini, Vikram · 1 citation
   #Chemical Physics (physics.chem-ph) #FOS: Physical sciences